5-(4-chloropentan-2-yl)-1-propyltriazole

C10H18ClN3 — CID 114690638

IUPAC5-(4-chloropentan-2-yl)-1-propyltriazole
SMILESCCCn1nncc1C(C)CC(C)Cl
InChIInChI=1S/C10H18ClN3/c1-4-5-14-10(7-12-13-14)8(2)6-9(3)11/h7-9H,4-6H2,1-3H3
InChIKeyPIMJLNSYZBMTDV-UHFFFAOYSA-N
MW215.73 g/mol
LogP2.81
Rot. Bonds5

About 5-(4-chloropentan-2-yl)-1-propyltriazole

5-(4-chloropentan-2-yl)-1-propyltriazole (PubChem CID 114690638) has the molecular formula C10H18ClN3 and a molecular weight of 215.73 g/mol. Its IUPAC name is 5-(4-chloropentan-2-yl)-1-propyltriazole.

Molecular Properties

Compound Name5-(4-chloropentan-2-yl)-1-propyltriazole
PubChem CID114690638
Molecular FormulaC10H18ClN3
Molecular Weight215.73 g/mol
Exact Mass215.12
IUPAC Name5-(4-chloropentan-2-yl)-1-propyltriazole
SMILESCCCn1nncc1C(C)CC(C)Cl
InChIInChI=1S/C10H18ClN3/c1-4-5-14-10(7-12-13-14)8(2)6-9(3)11/h7-9H,4-6H2,1-3H3
InChIKeyPIMJLNSYZBMTDV-UHFFFAOYSA-N
XLogP2.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.73
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(3-propyltriazol-4-yl)pentan-2-ol
CID 114690551
1-(3-propyltriazol-4-yl)ethanamine
CID 114687009
N-[1-(3-propyltriazol-4-yl)ethyl]propan-1-amine
CID 114687188
N,3-dimethyl-1-(3-propyltriazol-4-yl)pentan-1-amine
CID 105038662
2-methyl-1-(3-propyltriazol-4-yl)pentan-1-ol
CID 114684988
4-bromo-5-(4-chloropentan-2-yl)-1-propylpyrazole
CID 114665550
2-ethoxy-1-(3-propyltriazol-4-yl)butan-1-ol
CID 114686781
N-ethyl-2-methyl-3-(3-propyltriazol-4-yl)butan-1-amine
CID 114691464
2-methylsulfonyl-1-(3-propyltriazol-4-yl)propan-1-ol
CID 115834136
(3-propyltriazol-4-yl)-pyridazin-4-ylmethanol
CID 105126997
N',N'-dimethyl-1-(3-propyltriazol-4-yl)ethane-1,2-diamine
CID 114688446
diethyl 2-(3-propyltriazol-4-yl)propanedioate
CID 114690044

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloropentan-2-yl)-1-propyltriazole?
The IUPAC name of 5-(4-chloropentan-2-yl)-1-propyltriazole (CID 114690638) is 5-(4-chloropentan-2-yl)-1-propyltriazole.
What is the SMILES notation for 5-(4-chloropentan-2-yl)-1-propyltriazole?
The canonical SMILES for 5-(4-chloropentan-2-yl)-1-propyltriazole is CCCn1nncc1C(C)CC(C)Cl.
What is the InChIKey of 5-(4-chloropentan-2-yl)-1-propyltriazole?
The InChIKey is PIMJLNSYZBMTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3/c1-4-5-14-10(7-12-13-14)8(2)6-9(3)11/h7-9H,4-6H2,1-3H3.
What are the key properties of 5-(4-chloropentan-2-yl)-1-propyltriazole?
5-(4-chloropentan-2-yl)-1-propyltriazole has a molecular weight of 215.73 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloropentan-2-yl)-1-propyltriazole is sourced from PubChem (CID 114690638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).